HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.420 | 8.776 | 15.844 | 90.00 | 97.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.343 | 8.700 | 15.657 | 90.00 | 97.14 | 90.00 | -579.044 eV | 0.61% | Download CIF |
| MACE-OFF | P21 (4) | 6.285 | 8.477 | 15.724 | 90.00 | 98.14 | 90.00 | -69428.619 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 6.427 | 8.784 | 15.869 | 90.00 | 97.90 | 90.00 | -576.556 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.329 | 8.631 | 15.645 | 90.00 | 96.93 | 90.00 | -579.026 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.303 | 8.524 | 15.550 | 90.00 | 99.33 | 90.00 | -69428.622 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 6.474 | 8.969 | 15.744 | 90.00 | 99.99 | 90.00 | -576.521 eV | 0.81% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.